MMsINC Database Search


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MMsINC code: MMs02552671

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(cc1OC)C=O

InChI:

InChI=1/C10H10O5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3373 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -1.7216	SlogP: -0.1202	Reactive groups: 1

Topological Properties
Globularity: 0.036748	Sterimol/B1: 2.42469	Sterimol/B2: 2.57124	Sterimol/B3: 2.82231
Sterimol/B4: 7.34328	Sterimol/L: 11.0086

Surface and Volume Properties
Accessible surface: 397.945	Positive charged surface: 260.344	Negative charged surface: 137.601	Volume: 185.625
Hydrophobic surface: 243.046	Hydrophilic surface: 154.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02552670
OAKWOOD-ZINC04299108